(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C25H18FN3O2S — CID 27317540

IUPAC(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C25H18FN3O2S/c26-18-12-10-16(11-13-18)14-23-25(27-24(30)32-23)29-21(19-8-4-5-9-22(19)31-25)15-20(28-29)17-6-2-1-3-7-17/h1-14,21H,15H2,(H,27,30)/b23-14-/t21-,25-/m0/s1
InChIKeyPYVPNZPPRXQWOV-PXKPWODBSA-N
MW443.50 g/mol
LogP5.52
Rot. Bonds2

About (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 27317540) has the molecular formula C25H18FN3O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID27317540
Molecular FormulaC25H18FN3O2S
Molecular Weight443.50 g/mol
Exact Mass443.11
IUPAC Name(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C25H18FN3O2S/c26-18-12-10-16(11-13-18)14-23-25(27-24(30)32-23)29-21(19-8-4-5-9-22(19)31-25)15-20(28-29)17-6-2-1-3-7-17/h1-14,21H,15H2,(H,27,30)/b23-14-/t21-,25-/m0/s1
InChIKeyPYVPNZPPRXQWOV-PXKPWODBSA-N
XLogP5.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 27317540) is (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1N[C@@]2(Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)/C(=C/c2ccc(F)cc2)S1.
What is the InChIKey of (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is PYVPNZPPRXQWOV-PXKPWODBSA-N. The full InChI is InChI=1S/C25H18FN3O2S/c26-18-12-10-16(11-13-18)14-23-25(27-24(30)32-23)29-21(19-8-4-5-9-22(19)31-25)15-20(28-29)17-6-2-1-3-7-17/h1-14,21H,15H2,(H,27,30)/b23-14-/t21-,25-/m0/s1.
What are the key properties of (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
(5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 443.50 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5'Z,10bS)-5'-[(4-fluorophenyl)methylidene]-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 27317540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).